2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine

C25H21F5N8O2 — CID 90461809

About 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine

2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine (PubChem CID 90461809) has the molecular formula C25H21F5N8O2 and a molecular weight of 560.49 g/mol. Its IUPAC name is 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine
• PubChem CID: 90461809
• Molecular Formula: C25H21F5N8O2
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.17
• IUPAC Name: 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine
• SMILES: Cn1nc(C(F)F)c(Cn2nc(-c3ncc(OCc4ccncc4)c(N)n3)c3ccccc32)c1OCC(F)(F)F
• InChI: InChI=1S/C25H21F5N8O2/c1-37-24(40-13-25(28,29)30)16(19(35-37)21(26)27)11-38-17-5-3-2-4-15(17)20(36-38)23-33-10-18(22(31)34-23)39-12-14-6-8-32-9-7-14/h2-10,21H,11-13H2,1H3,(H2,31,33,34)
• InChIKey: YOODEUXBLOJRAU-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine?

The IUPAC name of 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine (CID 90461809) is 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine.

What is the SMILES notation for 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine?

The canonical SMILES for 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine is Cn1nc(C(F)F)c(Cn2nc(-c3ncc(OCc4ccncc4)c(N)n3)c3ccccc32)c1OCC(F)(F)F.

What is the InChIKey of 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine?

The InChIKey is YOODEUXBLOJRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N8O2/c1-37-24(40-13-25(28,29)30)16(19(35-37)21(26)27)11-38-17-5-3-2-4-15(17)20(36-38)23-33-10-18(22(31)34-23)39-12-14-6-8-32-9-7-14/h2-10,21H,11-13H2,1H3,(H2,31,33,34).

What are the key properties of 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine?

2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine has a molecular weight of 560.49 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]indazol-3-yl]-5-(pyridin-4-ylmethoxy)pyrimidin-4-amine is sourced from PubChem (CID 90461809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).